3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde

C29H28N2O6S — CID 59854778

About 3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde

3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde (PubChem CID 59854778) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is 3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde.

Molecular Properties

• Compound Name: 3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde
• PubChem CID: 59854778
• Molecular Formula: C29H28N2O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.17
• IUPAC Name: 3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde
• SMILES: CCOC1=C(C=O)CCc2c1sc1nc(-c3cc(OC)c(OC)c(OC)c3)n(Cc3ccccc3)c(=O)c21
• InChI: InChI=1S/C29H28N2O6S/c1-5-37-24-18(16-32)11-12-20-23-28(38-26(20)24)30-27(31(29(23)33)15-17-9-7-6-8-10-17)19-13-21(34-2)25(36-4)22(14-19)35-3/h6-10,13-14,16H,5,11-12,15H2,1-4H3
• InChIKey: ZEAJKQDSKBQRGY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 88.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde?

The IUPAC name of 3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde (CID 59854778) is 3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde.

What is the SMILES notation for 3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde?

The canonical SMILES for 3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde is CCOC1=C(C=O)CCc2c1sc1nc(-c3cc(OC)c(OC)c(OC)c3)n(Cc3ccccc3)c(=O)c21.

What is the InChIKey of 3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde?

The InChIKey is ZEAJKQDSKBQRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-5-37-24-18(16-32)11-12-20-23-28(38-26(20)24)30-27(31(29(23)33)15-17-9-7-6-8-10-17)19-13-21(34-2)25(36-4)22(14-19)35-3/h6-10,13-14,16H,5,11-12,15H2,1-4H3.

What are the key properties of 3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde?

3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde has a molecular weight of 532.62 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde is sourced from PubChem (CID 59854778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).